CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193178 (106560)

Formula C₁₅H₁₄O₆

MW 290.27

InChIKey JSZRJOLRIBESNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 1.3314

PSA 110.38

MR 73.4726

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.59044

PM7_Total_Energy_ev -3802.52734

PM7_Electronic_Energy_ev -25586.5405

PM7_Dipole_Debye 5.12421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 285.67

PM7_COSMO_Volue_cubic_ang 318.53

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 2.7188939919971755

OPENEYE_Name (2~{R},3~{S},4~{S})-2-(4-hydroxyphenyl)chromane-3,4,7,8-tetrol

SMILES c1cc(ccc1C2C(C(c3ccc(c(c3O2)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@H]1Oc2c([C@@H]([C@@H]1O)O)ccc(c2O)O

InChI 1/C15H14O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,11,13-14,16-20H

InChI_3D 1S/C15H14O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,11,13-14,16-20H/t11-,13-,14+/m0/s1

AuxInfo 1/0/N:1,2,4,5,3,6,7,10,8,11,14,12,15,13,9,17,18,20,19,21,16/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;s7;s8;s13s14;s9s13;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s18;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8676,2.5138,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;.4345,2.7636,0;3.5507,-2.3167,0;5.5207,-.0873,0;

Duplicates ChEBI193178

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193178.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193178.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193178.sdf

Formula	C₁₅H₁₄O₆
MW	290.27
InChIKey	JSZRJOLRIBESNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	1.3314
PSA	110.38
MR	73.4726
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.59044
PM7_Total_Energy_ev	-3802.52734
PM7_Electronic_Energy_ev	-25586.5405
PM7_Dipole_Debye	5.12421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	285.67
PM7_COSMO_Volue_cubic_ang	318.53
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	2.7188939919971755
OPENEYE_Name	(2~{R},3~{S},4~{S})-2-(4-hydroxyphenyl)chromane-3,4,7,8-tetrol
SMILES	c1cc(ccc1C2C(C(c3ccc(c(c3O2)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@H]1Oc2c([C@@H]([C@@H]1O)O)ccc(c2O)O
InChI	1/C15H14O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,11,13-14,16-20H
InChI_3D	1S/C15H14O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,11,13-14,16-20H/t11-,13-,14+/m0/s1
AuxInfo	1/0/N:1,2,4,5,3,6,7,10,8,11,14,12,15,13,9,17,18,20,19,21,16/E:(1,2)(3,4)/rA:35cCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;s7;s8;s13s14;s9s13;s10;s11;s12;s14;s15;s1;s2;s3;s4;s5;s6;s13;s14;s15;s17;s18;s19;s20;s21;/rC:3.179,2.7081,0;4.8077,2.1103,0;.868,-.4978,0;3.5253,3.6518,0;5.1541,3.054,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8676,2.5138,0;3.7232,-1.8474,0;5.2002,.2965,0;2.6865,2.6219,0;5.1275,1.726,0;.8677,-.9978,0;3.2038,4.0347,0;5.6469,3.138,0;-.4327,-.2506,0;3.9696,.9156,0;2.2803,-.8855,0;3.6456,-.474,0;4.5388,5.1521,0;-1.2998,1.2518,0;.4345,2.7636,0;3.5507,-2.3167,0;5.5207,-.0873,0;
Duplicates	ChEBI193178
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193178.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193178.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193178.sdf